Polyhedral shapes of functional group distributions in biomolecules and related similarity measures

Abstract

The distribution of the essential functional groups within biomolecules is described by a series of polyhedral models. As a function of a threshold of the electronic density of the biomolecule, the combinatorial types of these polyhedra are threshold-dependent within each series, resulting in a characteristic sequence of combinatorial types for each biomolecule. A comparison of combinatorial types is the basis for the introduction of new measures of shape similarity and shape complementarity between biomolecules. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66: 99–105, 1998